title: On the mechanism of HOONO to HONO2 conversion.
abstract: We have conducted an examination (using density functional theory) of possible transition states that could lead to HNO3 from peroxynitrous acid (HOONO) and one or two water molecules. We find no transition states with free energies in the range of 20 kcal/mol, i.e., near the experimental value in solution. The implications for the mechanism of conversion of HOONO to nitrate are discussed.
authors.affiliation: Department of Chemistry, University of New Orleans, Louisiana 70148, USA.
authors.forename: B S
authors.initials: BS
authors.lastname: Jursic
authors.forename: L
authors.initials: L
authors.lastname: Klasinc
authors.forename: S
authors.initials: S
authors.lastname: Pecur
authors.forename: W A
authors.initials: WA
authors.lastname: Pryor
mesh_terms: D000465:Algorithms; D003201:Computers; D008958:Models, Molecular; D017942:Nitric Acid / Q000378:metabolism*; D009608:Nitrous Acid / Q000378:metabolism*; D030421:Peroxynitrous Acid; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D030421:Peroxynitrous Acid; D017942:Nitric Acid; D009608:Nitrous Acid